3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one

C22H30N6O — CID 176560639

IUPAC3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
SMILESC=NCc1cnc(N2CCN([C@@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)nc1
InChIInChI=1S/C22H30N6O/c1-3-17-5-7-20(26-21(17)29)18-4-6-19(12-18)27-8-10-28(11-9-27)22-24-14-16(13-23-2)15-25-22/h5,7,14-15,18-19H,2-4,6,8-13H2,1H3,(H,26,29)/t18-,19-/m1/s1
InChIKeyBNYKWNLDLAMHTB-RTBURBONSA-N
MW394.52 g/mol
LogP2.39
Rot. Bonds6

About 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one

3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one (PubChem CID 176560639) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
PubChem CID176560639
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
SMILESC=NCc1cnc(N2CCN([C@@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)nc1
InChIInChI=1S/C22H30N6O/c1-3-17-5-7-20(26-21(17)29)18-4-6-19(12-18)27-8-10-28(11-9-27)22-24-14-16(13-23-2)15-25-22/h5,7,14-15,18-19H,2-4,6,8-13H2,1H3,(H,26,29)/t18-,19-/m1/s1
InChIKeyBNYKWNLDLAMHTB-RTBURBONSA-N
XLogP2.39
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one?
The IUPAC name of 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one (CID 176560639) is 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one?
The canonical SMILES for 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one is C=NCc1cnc(N2CCN([C@@H]3CC[C@@H](c4ccc(CC)c(=O)[nH]4)C3)CC2)nc1.
What is the InChIKey of 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one?
The InChIKey is BNYKWNLDLAMHTB-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N6O/c1-3-17-5-7-20(26-21(17)29)18-4-6-19(12-18)27-8-10-28(11-9-27)22-24-14-16(13-23-2)15-25-22/h5,7,14-15,18-19H,2-4,6,8-13H2,1H3,(H,26,29)/t18-,19-/m1/s1.
What are the key properties of 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one?
3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one has a molecular weight of 394.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(1R,3R)-3-[4-[5-[(methylideneamino)methyl]pyrimidin-2-yl]piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one is sourced from PubChem (CID 176560639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).